1-[2-(methylsulfanyl)ethyl]piperidin-4-amine

• ChemBase ID: 309429
• Molecular Formular: C8H18N2S
• Molecular Mass: 174.30692
• Monoisotopic Mass: 174.11906959
• SMILES: N1(CCC(CC1)N)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)N
• InChI: InChI=1S/C8H18N2S/c1-11-7-6-10-4-2-8(9)3-5-10/h8H,2-7,9H2,1H3
• InChIKey: XDNZLJFOKWVEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylsulfanyl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-[2-(methylsulfanyl)ethyl]piperidin-4-amine
• Synonyms: 1-[2-(methylthio)ethyl]-4-piperidinamine

Database IDs

• CAS Number: 1098624-58-8
• MDL Number: MFCD15202293

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.460983
• LogD (pH = 7.4): -3.3791385
• Log P: 0.19371639
• Molar Refractivity: 52.4958 cm^3
• Polarizability: 20.861406 Å^3
• Polar Surface Area: 29.26 Å^2